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CAS Number: 65694-20-4
SMILES : CC12CCC(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)OC(=O)CC(C)(CC(=O)NCC(=O)OC)O)O
)C)O)C)C(CCC(C(C)(C)O)O)CO
CHEM :
MOL FOR: C39 H65 N1 O11
MOL WT : 723.95
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 852.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.48E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 3.3E-025 (Modified Grain method)
Subcooled liquid VP: 1.27E-023 mm Hg (25 deg C, Mod-Grain method)
: 1.69E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05299
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 588.05 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-021 atm-m3/mole (2.70E-016 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.458E-026 atm-m3/mole (4.517E-021 Pa-m3/mole)
VP: 2.48E-027 mm Hg (source: MPBPVP)
WS: 0.053 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -18.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4927
Biowin2 (Non-Linear Model) : 0.0920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1927 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0638 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8022
Biowin6 (MITI Non-Linear Model): 0.0541
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2772
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.69E-021 Pa (1.27E-023 mm Hg)
Log Koa (Koawin est ): 22.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E+015
Octanol/air (Koa) model: 2.98E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.1814 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.629 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.088E+006 L/kg (MCI method)
Log Koc: 6.320 (MCI method)
Koc : 46.9 L/kg (Kow method)
Log Koc: 1.671 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.227E-001 L/mol-sec
Kb Half-Life at pH 8: 36.026 days
Kb Half-Life at pH 7: 0.986 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.723 (BCF = 52.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1170 days (HL = 0.0007639 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.792 (BCF = 6.193)
Log BAF Arnot-Gobas method (upper trophic) = 0.792 (BAF = 6.193)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 2.66E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.922E+017 hours (2.468E+016 days)
Half-Life from Model Lake : 6.461E+018 hours (2.692E+017 days)
Removal In Wastewater Treatment:
Total removal: 6.85 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00411 0.94 1000
Water 0.884 4.32e+003 1000
Soil 41.2 8.64e+003 1000
Sediment 57.9 3.89e+004 0
Persistence Time: 1.04e+004 hr